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OALib Journal期刊
ISSN: 2333-9721
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密度泛函理论研究al在丝光沸石骨架中的取代位置和nh3的吸附
, PP. 582-590
Keywords: 丝光沸石,al同晶取代,nh3吸附,dft-d2
Abstract:
？采用色散校正密度泛函方法（dft-d2）计算了al同晶取代进入h-[al]mor丝光沸石骨架中可能的位置及其对nh3分子吸附表征br？nsted酸性。热力学上，al优先取代位是t2o5位，接着是t4o2、t1o7和t3o1位，能量差仅在0.03~0.07ev，表明al可能分布在四种非等价晶体t位。同时，电荷平衡质子的位置影响al取代位的稳定性，数据表明电荷平衡质子与o5位结合的可能性最大。另外，用dft和dft-d2方法计算了nh3分子在每一个al取代的t位的吸附能，通过比较，dft低估了nh3吸附能0.41ev，表明色散校正dft-d2方法对于nh3吸附是很有必要的，t2o5位的br？nsted酸性最强。
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